title: Identifying Tm@C82 isomers with density functional theory calculations.
abstract: Density functional theory calculations have been performed to study the geometrical and electronic properties of endohedral metallofullerene Tm@C(82) isomers. Three energetically favorable isomers (with C(s), C(2) and C(2v) symmetry, respectively) are identified which are consistent with the nuclear magnetic resonance (NMR) observations. The simulated ultraviolet photoelectron spectra (UPS) based on the three structures agree well with the measurements. Particularly, the parent cage of the experimentally observed Tm@C(82) isomer with C(s) symmetry is newly assigned, which matches the experiments better than early assignments. In addition, strong interaction between an endohedral Tm atom and the C(82) cage is discussed and is thought to be responsible for the dramatic change in the relative stability of C(82) isomers when Tm is encapsulated.
authors.affiliation: Wuhan Center for Magnetic Resonance, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, People's Republic of China.
authors.forename: Limin
authors.initials: L
authors.lastname: Zheng
authors.forename: Hongqing
authors.initials: H
authors.lastname: He
authors.forename: Minghui
authors.initials: M
authors.lastname: Yang
authors.forename: Qun
authors.initials: Q
authors.lastname: Zeng
authors.forename: Mingli
authors.initials: M
authors.lastname: Yang
mesh_terms: D003198:Computer Simulation; D004581:Electronics; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry*; D036103:Nanotechnology / Q000379:methods*; D013056:Spectrophotometry, Ultraviolet / Q000379:methods
chemical_list: D037741:Fullerenes